1-{2-[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile

• ChemBase ID: 715713
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C19H22N4O3S/c1-13-15(9-20)14-5-3-4-6-16(14)23(13)10-19(24)22-8-7-21(2)17-11-27(25,26)12-18(17)22/h3-6,17-18H,7-8,10-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: YFSYLXKCQGNPOG-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile
• IUPAC Traditional name: 1-{2-[(4aS,7aR)-4-methyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-2-methylindole-3-carbonitrile
• Synonyms: 2-methyl-1-{2-[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-1H-indole-3-carbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.11
• LOG S: -3.23
• Polar Surface Area: 86.41 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.1995875E-4
• LogD (pH = 7.4): 0.095379055
• Log P: 0.09674474
• Molar Refractivity: 101.605 cm^3
• Polarizability: 41.15822 Å^3
• Polar Surface Area: 86.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0